5-cyano-2-methoxy-3-methylbenzoic acid

C10H9NO3 — CID 131074131

IUPAC5-cyano-2-methoxy-3-methylbenzoic acid
SMILESCOc1c(C)cc(C#N)cc1C(=O)O
InChIInChI=1S/C10H9NO3/c1-6-3-7(5-11)4-8(10(12)13)9(6)14-2/h3-4H,1-2H3,(H,12,13)
InChIKeyXLPABROLSRTSDL-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.57
Rot. Bonds2

About 5-cyano-2-methoxy-3-methylbenzoic acid

5-cyano-2-methoxy-3-methylbenzoic acid (PubChem CID 131074131) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 5-cyano-2-methoxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-cyano-2-methoxy-3-methylbenzoic acid
PubChem CID131074131
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name5-cyano-2-methoxy-3-methylbenzoic acid
SMILESCOc1c(C)cc(C#N)cc1C(=O)O
InChIInChI=1S/C10H9NO3/c1-6-3-7(5-11)4-8(10(12)13)9(6)14-2/h3-4H,1-2H3,(H,12,13)
InChIKeyXLPABROLSRTSDL-UHFFFAOYSA-N
XLogP1.57
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid
CID 117100473
5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid
CID 83668804
5-cyano-2-fluoro-3-methylbenzoic acid
CID 131072266
3-iodo-4-methoxy-5-methylbenzonitrile
CID 166637933
2-(4-cyano-2,6-dimethylphenoxy)acetic acid
CID 65455986
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
2-cyano-3-methoxy-4-methylbenzoic acid
CID 67048241
methyl 5-cyano-3-methyl-2-(trifluoromethoxy)benzoate
CID 134649679
2-methoxy-3-methyl-5-sulfamoylbenzoic acid
CID 70037529
4-methoxy-3-methyl-5-nitrobenzonitrile
CID 171031480
3-acetyl-5-bromo-4-methoxybenzonitrile
CID 171005505
3-acetyl-4,5-dimethylbenzonitrile
CID 117277025

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methoxy-3-methylbenzoic acid?
The IUPAC name of 5-cyano-2-methoxy-3-methylbenzoic acid (CID 131074131) is 5-cyano-2-methoxy-3-methylbenzoic acid.
What is the SMILES notation for 5-cyano-2-methoxy-3-methylbenzoic acid?
The canonical SMILES for 5-cyano-2-methoxy-3-methylbenzoic acid is COc1c(C)cc(C#N)cc1C(=O)O.
What is the InChIKey of 5-cyano-2-methoxy-3-methylbenzoic acid?
The InChIKey is XLPABROLSRTSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-6-3-7(5-11)4-8(10(12)13)9(6)14-2/h3-4H,1-2H3,(H,12,13).
What are the key properties of 5-cyano-2-methoxy-3-methylbenzoic acid?
5-cyano-2-methoxy-3-methylbenzoic acid has a molecular weight of 191.19 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methoxy-3-methylbenzoic acid is sourced from PubChem (CID 131074131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).